#\#CIF_2.0
#------------------------------------------------------------------------------
#$Date: 2018-04-26 14:01:49 +0300 (Thu, 26 Apr 2018) $
#$Revision: 613 $
#$URL: svn://172.16.1.111/rod/cif/1/00/01/1000151.rod $
#------------------------------------------------------------------------------
#
# This file is available in the Raman Open Database (ROD),
# http://solsa.crystallography.net/rod/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1000151
loop_
_publ_author_name
'Redhammer, G. J.'
'Amthauer, G.'
'Roth, G.'
'Tippelt, G.'
'Lottermoser, W.'
_publ_section_title
;
 Single crystal X-ray diffraction and temperature dependent 57Fe Mossbauer
 spectroscopy on the hedenbergite - aegirine (Ca,Na)(Fe2+,Fe3+)Si2O6 solid
 solution Locality: synthetic Sample: Hd21, T = 298 K
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1271
_journal_page_last               1292
_journal_paper_doi               10.2138/am.2006.2173
_journal_volume                  91
_journal_year                    2006
_chemical_compound_source        R120144
_chemical_formula_sum            'Ca Fe O6 Si2'
_chemical_name_mineral           Hedenbergite
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 104.775
_cell_angle_gamma                90
_cell_length_a                   9.8450
_cell_length_b                   9.0293
_cell_length_c                   5.2450
_cell_volume                     450.830
_diffrn_ambient_temperature      298
_exptl_crystal_density_diffrn    3.655
_cod_original_formula_sum        'Ca Fe Si2 O6'
_cod_database_code               9010072
_raman_determination_method      experimental
_raman_measurement_device.location 'Arizona University'
_raman_measurement_device.company 'Thermo Scientific'
_raman_measurement_device.model  'Nicolet Almega XR'
_raman_measurement_device.optics_type microscope
_raman_measurement_device.microscope_system dispersive
_raman_measurement_device.microscope_objective_magnification 50
_raman_measurement_device.microscope_numerical_aperture 0.5
_raman_measurement_device.excitation_laser_type helium-neon
_raman_measurement_device.excitation_laser_wavelength 780
_raman_measurement_device.configuration simple
_raman_measurement_device.resolution 4
_raman_measurement_device.power_on_sample 12
_raman_measurement_device.direction_polarization unoriented
_raman_measurement_device.spot_size 1
_raman_measurement_device.diffraction_grating 400
_raman_measurement.environment   Air
_raman_measurement.environment_details
;
 The sample was measured in air.
;
_raman_measurement.temperature   300
_raman_measurement.pressure      100
_raman_measurement.background_subtraction no
_raman_measurement.background_subtraction_details
;
 No background subtraction method was applied.
;
_raman_measurement.baseline_correction no
_raman_measurement.baseline_correction_details
;
 No baseline correction method was applied.
;
_raman_measurement.integration_time 10
_rod_data_source.file            R120144.rod
_rod_data_source.block           3500000
_rod_database.code               1000151
loop_
_raman_complementary.id
_raman_complementary.method
1 XRD
loop_
_raman_measurement_device_calibration.id
_raman_measurement_device_calibration.standard
1 neon_lamp
loop_
_rod_related_entry.id
_rod_related_entry.code
_rod_related_entry.database
_rod_related_entry.uri
_rod_related_entry.description
1 9010072 COD http://www.crystallography.net/cod/9010072.html
;
XRD analysis data was done.
;
loop_
_raman_spectrum.raman_shift
_raman_spectrum.intensity
104.2167 0.0000000E+00
104.6988 8.5596003E-02
105.1810 0.2771640
105.6631 0.4180220
106.1452 0.3906060
106.6273 0.2572990
107.1094 0.1977310
107.5915 0.1765770
108.0737 0.1556570
108.5558 0.1017270
109.0379 2.7171999E-02
109.5200 1.9734999E-02
110.0021 2.0069999E-03
110.4842 7.5319000E-02
110.9664 0.2691520
111.4485 0.6684890
111.9306 1.080910
112.4127 1.468973
112.8948 1.840351
113.3769 2.120531
113.8591 2.160967
114.3412 1.763350
114.8233 1.495375
115.3054 1.414755
115.7875 1.361013
116.2696 1.190325
116.7517 0.8421000
117.2339 0.4111120
117.7160 0.1278310
118.1981 8.4929997E-03
118.6802 4.9442001E-02
119.1623 4.7674000E-02
119.6444 2.0290001E-03
120.1266 4.5713000E-02
120.6087 8.2584001E-02
121.0908 0.1048280
121.5729 0.1240120
122.0550 0.1855070
122.5371 0.2934670
123.0193 0.4562470
123.5014 0.6549970
123.9835 0.7346440
124.4656 0.5799100
124.9477 0.3868160
125.4298 0.3092670
125.9120 0.3948840
126.3941 0.6321140
126.8762 0.9390350
127.3583 1.367313
127.8404 1.775604
128.3225 2.071306
128.8047 2.331539
129.2868 2.653755
129.7689 3.098167
130.2510 3.661158
130.7331 4.291901
131.2152 5.062201
131.6974 5.840246
132.1795 6.713779
132.6616 7.585836
133.1437 8.267216
133.6258 8.609350
134.1079 8.603947
134.5901 8.176691
135.0722 7.110424
135.5543 5.887655
136.0364 4.712402
136.5185 3.632057
137.0006 2.673038
137.4828 1.888433
137.9649 1.303612
138.4470 0.8126090
138.9291 0.4010510
139.4112 8.2973003E-02
139.8933 0.1081350
140.3755 0.1507450
140.8576 0.1175840
141.3397 0.1047630
141.8218 0.1125560
142.3039 6.6710003E-02
142.7860 0.1290050
143.2681 0.4191300
143.7503 0.5929320
144.2324 0.5497720
144.7145 0.4304120
145.1966 0.3463540
145.6787 0.3003640
146.1608 0.3047200
146.6430 0.4083480
147.1251 0.6301360
147.6072 0.7667030
148.0893 0.6015470
148.5714 0.4519410
149.0535 0.5317080
149.5357 0.8765410
150.0178 1.313589
150.4999 1.574963
150.9820 1.560921
151.4641 1.585266
151.9462 1.694599
152.4284 1.837400
152.9105 1.947374
153.3926 2.003666
153.8747 2.073000
154.3568 2.325781
154.8389 2.963003
155.3211 3.560760
155.8032 3.974745
156.2853 4.373966
156.7674 4.931499
157.2495 5.728045
157.7316 6.770628
158.2138 8.125231
158.6959 9.931917
159.1780 11.83881
159.6601 14.04174
160.1422 16.30515
160.6243 18.15603
161.1065 19.39396
161.5886 19.89471
162.0707 19.46188
162.5528 17.57736
163.0349 15.32493
163.5170 13.17053
163.9991 11.12075
164.4813 9.287365
164.9634 7.731180
165.4455 6.475952
165.9276 5.515409
166.4097 4.931013
166.8918 4.572563
167.3740 4.285915
167.8561 4.068342
168.3382 3.945637
168.8203 3.927933
169.3024 4.013643
169.7845 4.222513
170.2667 4.558779
170.7488 5.024639
171.2309 5.651253
171.7130 6.536900
172.1951 7.411171
172.6772 8.036674
173.1594 8.612162
173.6415 9.437681
174.1236 10.71425
174.6057 12.37797
175.0878 14.01688
175.5699 15.26369
176.0521 16.92564
176.5342 19.14964
177.0163 21.92889
177.4984 25.19291
177.9805 28.89272
178.4626 33.03166
178.9448 37.72172
179.4269 44.60817
179.9090 50.43811
180.3911 54.53396
180.8732 56.77009
181.3553 56.96030
181.8375 54.70366
182.3196 49.60793
182.8017 45.70184
183.2838 42.43152
183.7659 40.51637
184.2480 40.40987
184.7301 42.05366
185.2123 45.03650
185.6944 48.96812
186.1765 53.96121
186.6586 60.31566
187.1407 67.44164
187.6228 76.17048
188.1050 86.92530
188.5871 99.74334
189.0692 114.9848
189.5513 133.5496
190.0334 155.3875
190.5155 177.9905
190.9977 204.9157
191.4798 230.6392
191.9619 250.1799
192.4440 263.4171
192.9261 268.1549
193.4082 258.4605
193.8904 237.7611
194.3725 213.5324
194.8546 184.8131
195.3367 154.5150
195.8188 128.1361
196.3009 106.2694
196.7831 88.27441
197.2652 73.92467
197.7473 62.56950
198.2294 53.34474
198.7115 46.18296
199.1936 40.83214
199.6758 36.33442
200.1579 32.86497
200.6400 30.08206
201.1221 27.80650
201.6042 25.97079
202.0863 24.46016
202.5685 23.24160
203.0506 22.30284
203.5327 21.48310
204.0148 20.71750
204.4969 20.17806
204.9790 19.93696
205.4612 19.96858
205.9433 20.20116
206.4254 20.56305
206.9075 21.04813
207.3896 21.83566
207.8717 22.72419
208.3539 24.13029
208.8360 26.27072
209.3181 29.07424
209.8002 32.34909
210.2823 35.98277
210.7644 40.00182
211.2466 43.95292
211.7287 48.44164
212.2108 52.31742
212.6929 55.48050
213.1750 57.69252
213.6571 58.52967
214.1393 57.55239
214.6214 54.60142
215.1035 50.63556
215.5856 45.01734
216.0677 39.18914
216.5498 33.54333
217.0320 28.26200
217.5141 23.55043
217.9962 19.64829
218.4783 16.65205
218.9604 14.03708
219.4425 11.77830
219.9247 9.851030
220.4068 8.288157
220.8889 7.067894
221.3710 6.082478
221.8531 5.275953
222.3352 4.666147
222.8174 4.034931
223.2995 3.236374
223.7816 2.519827
224.2637 2.136915
224.7458 2.084103
225.2279 2.070204
225.7100 1.845518
226.1922 1.440100
226.6743 1.124914
227.1564 0.9740370
227.6385 0.8845920
228.1206 0.7661320
228.6027 0.6136280
229.0849 0.4691520
229.5670 0.3824010
230.0491 0.3278870
230.5312 0.2334290
231.0133 5.3401999E-02
231.4954 0.1528360
231.9776 0.3359620
232.4597 0.5018420
232.9418 0.6031860
233.4239 0.5387080
233.9060 0.4011460
234.3881 0.3359510
234.8703 0.4192390
235.3524 0.5569420
235.8345 0.6247980
236.3166 0.6145130
236.7987 0.5690060
237.2808 0.4287550
237.7630 0.2903940
238.2451 0.2904000
238.7272 0.5315760
239.2093 0.8406720
239.6914 0.9006610
240.1735 0.6099240
240.6557 0.3979510
241.1378 0.5352170
241.6199 0.7850250
242.1020 0.9244770
242.5841 0.8684460
243.0662 0.7015380
243.5484 0.5626980
244.0305 0.4612450
244.5126 0.3631250
244.9947 0.2261010
245.4768 0.1041030
245.9589 6.2510997E-02
246.4410 0.1276990
246.9232 0.2270910
247.4053 0.2250540
247.8874 6.4877003E-02
248.3695 6.2019002E-02
248.8516 9.0953998E-02
249.3337 9.5636003E-02
249.8159 0.1388990
250.2980 0.2387980
250.7801 0.3547040
251.2622 0.4262140
251.7443 0.4631100
252.2264 0.4239900
252.7086 0.1981370
253.1907 2.3398999E-02
253.6728 8.5841998E-02
254.1549 4.2095002E-02
254.6370 0.2543010
255.1191 0.3895260
255.6013 0.4042450
256.0834 0.4318710
256.5655 0.4423270
257.0476 0.4861970
257.5297 0.5945570
258.0118 0.7739600
258.4940 1.013439
258.9761 1.296764
259.4582 1.613892
259.9403 2.011230
260.4224 2.445166
260.9045 2.975582
261.3867 3.721046
261.8688 4.648249
262.3509 5.546101
262.8330 6.172119
263.3151 6.455687
263.7972 6.701023
264.2794 7.051189
264.7615 7.256361
265.2436 7.160904
265.7257 6.773935
266.2078 6.196547
266.6899 5.499506
267.1721 4.642555
267.6542 3.950632
268.1363 3.378139
268.6184 2.970043
269.1005 2.796673
269.5826 2.823322
270.0648 2.935804
270.5469 3.039455
271.0290 3.129831
271.5111 3.337721
271.9932 3.609701
272.4753 4.019585
272.9575 4.675760
273.4396 5.506493
273.9217 6.338686
274.4038 7.070559
274.8859 7.699131
275.3680 8.153471
275.8501 8.419529
276.3322 8.578213
276.8144 8.641258
277.2965 8.618176
277.7786 8.535585
278.2607 8.416996
278.7428 8.238083
279.2249 7.871489
279.7071 7.159237
280.1892 6.484608
280.6713 5.967274
281.1534 5.548620
281.6355 5.119900
282.1176 4.631105
282.5998 4.118015
283.0819 3.686701
283.5640 3.359344
284.0461 3.051794
284.5282 2.722164
285.0103 2.408224
285.4925 2.146557
285.9746 1.941307
286.4567 1.837540
286.9388 1.933167
287.4209 2.258707
287.9030 2.652380
288.3852 3.077944
288.8673 3.554935
289.3494 4.138922
289.8315 4.849630
290.3136 5.563662
290.7957 6.084911
291.2779 6.365240
291.7600 6.948631
292.2421 8.248302
292.7242 9.655270
293.2063 10.62001
293.6884 11.07777
294.1706 11.16905
294.6527 10.96571
295.1348 10.45378
295.6169 9.866234
296.0990 9.186598
296.5811 8.421072
297.0633 7.540016
297.5454 6.574841
298.0275 5.659168
298.5096 4.872791
298.9917 4.183393
299.4738 3.467691
299.9560 2.559824
300.4381 1.804787
300.9202 1.478855
301.4023 1.509029
301.8844 1.536764
302.3665 1.328835
302.8487 1.035366
303.3308 1.083429
303.8129 1.578066
304.2950 2.178452
304.7771 2.746889
305.2592 3.311861
305.7414 3.950100
306.2235 4.696133
306.7056 5.492464
307.1877 6.201700
307.6698 6.771179
308.1519 7.457420
308.6341 8.484491
309.1162 9.652361
309.5983 10.60688
310.0804 11.24747
310.5625 11.69729
311.0446 12.15473
311.5268 12.65372
312.0089 12.78112
312.4910 12.27480
312.9731 11.43419
313.4552 10.57814
313.9373 9.752312
314.4195 8.922096
314.9016 8.021574
315.3837 7.062902
315.8658 6.231695
316.3479 5.577898
316.8300 5.032463
317.3121 4.499901
317.7943 3.988543
318.2764 3.664320
318.7585 3.679998
319.2406 3.984753
319.7227 4.245680
320.2048 4.425426
320.6870 4.601223
321.1691 4.735691
321.6512 4.880587
322.1333 5.236450
322.6154 5.921471
323.0975 6.847401
323.5797 7.769781
324.0618 8.668898
324.5439 9.609919
325.0260 10.60701
325.5081 11.66409
325.9902 12.79312
326.4724 13.99666
326.9545 15.28428
327.4366 16.67373
327.9187 18.14538
328.4008 19.76611
328.8829 21.43855
329.3651 23.31322
329.8472 25.61685
330.3293 28.38850
330.8114 31.36209
331.2935 34.21416
331.7756 36.93364
332.2578 40.28447
332.7399 44.45129
333.2220 49.10969
333.7041 53.98156
334.1862 59.07397
334.6683 64.73818
335.1505 71.18968
335.6326 78.44891
336.1147 86.17115
336.5968 94.38577
337.0789 103.0414
337.5610 112.3571
338.0432 122.1326
338.5253 131.9998
339.0074 141.9500
339.4895 151.5108
339.9716 159.2841
340.4537 165.6842
340.9359 169.9702
341.4180 171.7220
341.9001 171.3844
342.3822 169.3313
342.8643 165.6794
343.3464 160.7403
343.8286 154.8565
344.3107 147.6801
344.7928 140.3804
345.2749 132.8983
345.7570 125.3945
346.2391 118.0574
346.7213 110.9083
347.2034 103.6247
347.6855 95.97523
348.1676 87.90469
348.6497 80.09449
349.1318 72.31051
349.6140 64.96679
350.0961 58.28963
350.5782 52.25409
351.0603 46.71019
351.5424 41.58740
352.0245 36.93933
352.5067 32.98490
352.9888 29.87336
353.4709 27.27428
353.9530 25.28086
354.4351 23.73992
354.9172 22.50274
355.3994 21.51105
355.8815 20.71592
356.3636 20.02881
356.8457 19.39850
357.3278 19.05562
357.8099 19.08706
358.2920 19.29436
358.7741 19.49933
359.2563 19.71857
359.7384 20.13140
360.2205 20.92226
360.7026 22.11697
361.1847 23.42053
361.6668 24.72188
362.1490 26.25264
362.6311 28.14884
363.1132 30.33107
363.5953 32.61015
364.0774 34.87045
364.5595 37.15842
365.0417 39.70139
365.5238 43.03711
366.0059 45.85585
366.4880 48.03219
366.9701 49.63711
367.4522 50.80784
367.9344 51.56636
368.4165 51.72735
368.8986 50.94578
369.3807 49.00866
369.8628 46.65924
370.3449 43.62388
370.8271 40.46011
371.3092 37.26872
371.7913 34.17141
372.2734 31.34627
372.7555 28.97561
373.2376 27.05705
373.7198 25.37029
374.2019 23.89481
374.6840 22.71390
375.1661 21.83540
375.6482 21.23931
376.1303 20.91102
376.6125 20.84597
377.0946 21.04535
377.5767 21.56032
378.0588 22.51154
378.5409 23.46283
379.0230 24.12777
379.5052 24.84822
379.9873 25.90931
380.4694 27.36876
380.9515 29.05509
381.4336 30.81933
381.9157 32.66513
382.3979 34.56603
382.8800 36.66575
383.3621 38.62996
383.8442 40.31603
384.3263 41.71445
384.8084 42.84028
385.2906 43.76509
385.7727 44.39915
386.2548 44.59657
386.7369 44.41468
387.2190 43.57871
387.7011 41.54838
388.1833 38.83882
388.6654 36.10279
389.1475 33.41333
389.6296 30.80965
390.1117 28.32653
390.5938 25.95415
391.0760 23.68594
391.5581 21.49843
392.0402 19.44904
392.5223 17.59699
393.0044 15.93641
393.4865 14.42741
393.9687 13.11439
394.4508 11.92767
394.9329 10.73945
395.4150 9.508014
395.8971 8.417504
396.3792 7.665485
396.8614 7.234084
397.3435 6.771627
397.8256 6.243464
398.3077 5.691481
398.7898 5.111473
399.2719 4.522789
399.7540 3.987658
400.2361 3.536972
400.7183 3.160672
401.2004 2.846939
401.6825 2.632732
402.1646 2.404706
402.6467 2.104884
403.1288 1.798373
403.6110 1.569382
404.0931 1.435666
404.5752 1.343043
405.0573 1.229931
405.5394 1.091553
406.0215 0.9613290
406.5037 0.8527140
406.9858 0.7392630
407.4679 0.5928430
407.9500 0.4295430
408.4321 0.2900270
408.9142 0.1991520
409.3964 0.1482160
409.8785 9.4512999E-02
410.3606 3.9824001E-02
410.8427 2.0384001E-02
411.3248 0.1174710
411.8069 0.2037020
412.2891 0.2067920
412.7712 0.1197010
413.2533 3.5664000E-02
413.7354 9.6813999E-02
414.2175 0.3593340
414.6996 0.5436880
415.1818 0.5930650
415.6639 0.6136960
416.1460 0.6564320
416.6281 0.7035330
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